Editing Metropolis Monte Carlo
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== Main features == | == Main features == | ||
Metropolis Monte Carlo simulations can be carried out in different ensembles. For the case of one-component systems the usual ensembles are: | Metropolis Monte Carlo simulations can be carried out in different ensembles. For the case of one-component systems the usual ensembles are: | ||
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In the case of mixtures, it is useful to consider the so-called [[Semi-grand ensembles]]. | In the case of mixtures, it is useful to consider the so-called [[Semi-grand ensembles]]. | ||
The purpose of these techniques is to sample representative configurations of the system at the corresponding | The purpose of these techniques is to sample representative configurations of the system at the corresponding | ||
thermodynamic conditions. The sampling techniques make use | thermodynamic conditions. The sampling techniques make use the so-called pseudo-[[Random numbers |random number]] generators. | ||
== Configuration == | == Configuration == | ||
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== Boundary Conditions == | == Boundary Conditions == | ||
The simulation of homogeneous systems is usually carried out using [[periodic boundary conditions]]. | The simulation of homogeneous systems is usually carried out using [[periodic boundary conditions]]. | ||
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The usual choices for the initial configuration in fluid simulations are: | The usual choices for the initial configuration in fluid simulations are: | ||
* an equilibrated configuration under similar conditions (for example see | * an equilibrated configuration under similar conditions (for example see Ref. 3) | ||
* an ordered lattice structure. For details concerning the construction of such structures see: [[Lattice Structures | lattice structures]]. | * an ordered lattice structure. For details concerning the construction of such structures see: [[Lattice Structures | lattice structures]]. | ||
==Interesting reading== | |||
#[http://links.jstor.org/sici?sici=0162-1459%28194909%2944%3A247%3C335%3ATMCM%3E2.0.CO%3B2-3 Nicholas Metropolis and S. Ulam "The Monte Carlo Method", Journal of the American Statistical Association '''44''' pp. 335-341 (1949)] | |||
#[http://library.lanl.gov/cgi-bin/getfile?00326886.pdf Herbert L. Anderson "Metropolis, Monte Carlo, and the MANIAC", Los Alamos Science '''14''' pp. 96-107 (1986)] | |||
#[http://library.lanl.gov/cgi-bin/getfile?00326866.pdf N. Metropolis "The Beginnning of the Monte Carlo Method" Los Alamos Science '''15''' pp. 125-130 (1987)] | |||
#[http://dx.doi.org/10.1063/1.1632112 Marshall N. Rosenbluth "Genesis of the Monte Carlo Algorithm for Statistical Mechanics", AIP Conference Proceedings '''690''' pp. 22-30 (2003)] | |||
#[http://dx.doi.org/10.1063/1.1632114 Marshall N. Rosenbluth "Proof of Validity of Monte Carlo Method for Canonical Averaging", AIP Conference Proceedings '''690''' pp. 32-38 (2003)] | |||
#[http://dx.doi.org/10.1063/1.1632115 William W. Wood "A Brief History of the Use of the Metropolis Method at LANL in the 1950s", AIP Conference Proceedings '''690''' pp. 39-44 (2003)] | |||
#[http://dx.doi.org/10.1063/1.1632124 David P. Landau "The Metropolis Monte Carlo Method in Statistical Physics", AIP Conference Proceedings '''690''' pp. 134-146 (2003)] | |||
#[http://cise.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=CSENFA000002000001000065000001&idtype=cvips&prog=normal Isabel Beichl and Francis Sullivan "The Metropolis Algorithm", Computing in Science & Engineering '''2''' Issue 1 pp. 65-69 (2000)] | |||
== Advanced techniques == | == Advanced techniques == | ||
* [[Configurational bias Monte Carlo]] | |||
* [[Gibbs-Duhem integration]] | |||
* [[Cluster algorithms]] | |||
*[[Computing the Helmholtz energy function of solids]] | |||
*[[Wang-Landau method]] | |||
== References == | == References == | ||
#M.P. Allen and D.J. Tildesley "Computer simulation of liquids", Oxford University Press | |||
#[http://dx.doi.org/10.1063/1.1699114 Nicholas Metropolis, Arianna W. Rosenbluth, Marshall N. Rosenbluth, Augusta H. Teller and Edward Teller, "Equation of State Calculations by Fast Computing Machines", Journal of Chemical Physics '''21''' pp.1087-1092 (1953)] | |||
#[http://dx.doi.org/10.1016/j.cpc.2005.02.006 Carl McBride, Carlos Vega and Eduardo Sanz "Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies", Computer Physics Communications '''170''' pp. 137-143 (2005)] | |||
[[Category: Monte Carlo]] | [[Category: Monte Carlo]] |